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DOE OSTI2021

High-pressure crystal structure and equation of state of ferromagnesian jeffbenite: implications for stability in the transition zone and uppermost lower mantle

Jeffbenite, ideally Mg 3 Al 2 Si 3 O 12 , has been identified as inclusions in super-deep diamonds originating from depths that exceed 300 km. Although Mg-end member jeffbenite has limited stability at upper-mantle conditions, iron-bearing jeffbenite may have broader P–T stability that extends to the transition zone or uppermost lower mantle, incorporating significant amounts of ferric iron. Using synchrotron-based, single-crystal X-ray diffraction (XRD) and synchrotron Mössbauer spectroscopy (SMS) at pressures up to 29 GPa, we report the crystal structure, compressibility, and likely spin transition of iron in ferromagnesian jeffbenite (Mg 2.32 Al 0.03 Fe 2+ 1.28 Fe 3+ 1.77 Si 2.85 O 12 ). High-pressure structure refinements reveal that Fe 3+ substitution for Si in the T2 site, which shares edges with the M2 octahedron, likely stabilizes jeffbenite at high pressure, because it increases the cation-to-cation distance between these sites. Although ferromagnesian jeffbenite does not undergo a structural phase transition below 30 GPa, SMS hyperfine parameters suggest the onset of an electronic spin transition of iron from high-spin (HS) to low-spin (LS) at around 22 GPa, which may increase its stability at high pressures. Pressure–volume data were fit to a third order Birch–Murnaghan equation of state, resulting in V o = 816.54(9), K To = 181.54(1.39), and K' T0 = 2.76(14). These equation of state parameters are applicable to evaluating the encapsulation pressures of super-deep diamonds. The density and bulk modulus of ferromagnesian jeffbenite are similar to or higher than pyrope–almandine, pyrope–majorite, and skiagite–majorite solid solution garnets, further suggesting that jeffbenite may be an important ferric–iron silicate in the deeper parts of the mantle transition zone and uppermost lower mantle. Furthermore, future studies on the influence of temperature and oxidation state on the stability and equations of state of iron-bearing jeffbennite are still needed to determine what role, if any, jeffbenite plays in transition-zone mineralogy.

58 GEOSCIENCES↗

DOE OSTI2024

Reduced accrual of mineral-associated organic matter after two years of enhanced rock weathering in cropland soils, though no net losses of soil organic carbon

Abstract Enhanced rock weathering (ERW), the application of crushed silicate rock to soil, can remove atmospheric carbon dioxide by converting it to (bi) carbonate ions or solid carbonate minerals. However, few studies have empirically evaluated ERW in field settings. A critical question remains as to whether additions of crushed rock might positively or negatively affect soil organic matter (SOM)—Earth’s largest terrestrial organic carbon (C) pool and a massive reservoir of organic nitrogen (N). Here, in three irrigated cropland field trials in California, USA, we investigated the effect of crushed meta-basalt rock additions on different pools of soil organic carbon and nitrogen (i.e., mineral-associated organic matter, MAOM, and particulate organic matter, POM), active microbial biomass, and microbial community composition. After 2 years of crushed rock additions, MAOM stocks were lower in the upper surface soil (0–10 cm) of plots with crushed rock compared to unamended control plots. At the 2 sites where baseline pre-treatment data were available, neither total SOC nor SON decreased over the 2 years of study in plots with crushed rock or unamended control plots. However, the accrual rate of MAOM-C and MAOM-N at 0–10 cm was lower in plots with crushed rock vs. unamended controls. Before ERW is deployed at large scales, our results suggest that field trials should assess the effects of crushed rock on SOM pools, especially over multi-year time scales and in different environmental contexts, to accurately assess changes in net C and understand the mechanisms driving interactions between ERW and SOM cycling.

58 GEOSCIENCES↗

DOE OSTI2026

Ra-226 extraction and purification from simulated uranium tailings

Growing demand for Ac-225 has outstripped current production, increasing interest in alternative production routes. Furthermore, these often rely on irradiations of Ra-226, yet Ra-226 supplies are also limited. Uranium tailings provide an abundant source of Ra-226, though separation from these complex matrices remains challenging. A laboratory-scale process was developed to recover Ra-226 from simulated U-tailings. After acid leaching, Ra remained adsorbed on refractory oxides and silicates. An additional CaCl₂ leach of the residue raised recovery to ~ 64%. Subsequent purifications, including precipitation, ion-exchange, and extraction chromatography (TK101), achieved chemical yields up to 73 ± 7%, producing 7.68 ± 0.1 µCi of high-purity Ra-226.

and nuclear chemistry↗

DOE OSTI2019

Quantitative Analysis of Micro-structural Changes in a Bituminous Coal After Exposure to Supercritical CO{sub 2} and Water

High-volatile bituminous coal samples were reacted in deionized water with supercritical CO{sub 2} (ScCO{sub 2}–water) under simulated in situ pressure and temperature conditions (8 MPa and 40 °C) in unconfined stress state for 14 days, in order to characterize potential CO{sub 2}–water–coal reactions. Micro-structural changes were identified pre- and post-experiment using X-ray powder diffraction (XRD) analysis for powdered coal (mineralogical changes), optical microscopy and scanning electron microscopy (SEM) for polished thin sections (surface feature changes) and micro-CT scanning for a small core (porosity and permeability changes). XRD analysis revealed that carbonic acid leaches out mineral matters in coal, including carbonates (calcite) and silicate minerals (albite, illite and kaolinite). Optical microscopy, SEM and CT images confirmed that the interaction of coal with ScCO{sub 2}–water causes an abundance of micro-cracks to open or propagate in unconfined coal samples. Most micro-cracks preferably propagated along maceral–mineral and maceral–maceral interfaces, which demonstrates that the micro-cracking was caused by differential swelling of different coal lithotypes. Wormhole formation was observed in coal caused by mineral dissolution and hydrocarbon mobilization, which significantly increases coal porosity compared with swelling-induced cracking. 3-D pore network models extracted from CT images show that ScCO{sub 2}–water treatment enlarges the pore and throat size, increases the numbers of pores and throats and improves pore network connectivity. Overall, CO{sub 2}–water–coal interactions under unconfined conditions enhance coal porosity, connectivity and permeability, which can be attributed to the combined effect of micro-cracking, mineral dissolution and hydrocarbon mobilization.

58 GEOSCIENCES↗

DOE OSTI2025

Characterization of SiO 2 Thermally Grown Oxide Stress Evolution of EBCs with Al-Containing Dopants

SiC/SiC ceramic matrix composites (CMCs) are desired for use in combustion environments to achieve higher turbine operating temperatures. However, CMCs require environmental barrier coatings (EBCs) for protection from the gas environment. EBC systems are known to primarily fail through coating delamination via growth of a thermally grown oxide (TGO) at the EBC—silicon bond coating interface when exposed to steam, which accelerates the TGO growth rate. The TGO undergoes a phase transformation during thermal cycling, which results in stresses that may encourage EBC spallation. Yb-silicate EBCs with mullite and yttrium aluminum garnet (YAG) dopant additions were deposited on SiC substrates with a Si intermediate bond coating and exposed to thermal cycling in steam at 1350 °C. The impact of Al dopant additions on the TGO growth rate and the SiO 2 phase transformation was assessed. Photo-stimulated luminescence spectroscopy (PSLS) was used to characterize the Al-containing phases and to measure stress evolution in the EBC following exposure using the stress-induced peak shift of the R-lines of mullite. Raman microscopy was used to map the stresses in the Si bond coating following exposure. It was found that the TGO phase transformation upon cooling increased compressive stress in the Si bond coating within 15 µm of the TGO.

Building Materials↗

DOE OSTI2026

How exudates production along a phosphorus gradient influences mineral dissolution across contrasting soil development stages

Harnessing rhizosphere processes offers a valuable opportunity to optimize nutrient use efficiency in agroecosystems. In nutrient-limited soils, plants discharge part of photosynthate surplus via root exudation, including carboxylates, which may enhance mineral dissolution and nutrient mobilization. We aimed to assess how plant responses to nutrient limitation translated into changes in exudate profiles, and how these exudates, in turn, drive bioweathering processes across soils of contrasting mineralogy and weathering degree. We conducted a hydroponic experiment with Lupinus albus grown under five phosphorus (P) concentrations (5, 10, 20, 30, and 50 µM) over seven weeks. We measured plant biomass and root traits, performed a metabolomics analysis and quantified seven carboxylates in root exudates using gas chromatography-mass spectrometry. To assess bioweathering processes across contrasted soil domains, we conducted batch dissolution tests with exudates using three soil horizons—35 each with distinct physicochemical properties: enriched in organic matter, iron oxides, or primary silicates. At the intermediate level of P supply, shoot biomass was comparable to that under high P, but plants produced more root biomass and a higher total carboxylate exudation rate. Despite low carboxylate concentrations (<100 ppb), exudates promoted the dissolution of Ca, Mg, Si, Fe, P and K in all horizons. Yet, the degree of element released varied among horizons. These findings highlight the importance of root exudates in enhancing mineral dissolution, with effects dependent on soil physicochemical properties. The results suggest that managing agroecosystems under moderate nutrient limitation could be a sustainable strategy to increase root-to-shoot ratios, enhance bioweathering processes and nutrient release in soil solution.

Pollet, Sasha L.↗

DOE OSTI2025

The Psyche Gamma-Ray and Neutron Spectrometer

A Gamma-Ray and Neutron Spectrometer (GRNS) instrument has been developed as part of the science payload for NASA’s Discovery Program Psyche mission to the M-class asteroid (16) Psyche. The GRNS instrument is designed to measure the elemental composition of Psyche with the goal to understand the origin of this mysterious, potentially metal-rich planetary body. The GRNS will measure the near-surface abundances for the elements Ni, Fe, Si, K, S, Al, and Ca, as well as the spatial distribution of Psyche’s metal-to-silicate fraction (or metal fraction). These measurements address three of the five Psyche mission science objectives: determine if Psyche is a core; determine whether small metal bodies incorporate light elements into the metal phase; and determine whether Psyche was formed under reducing conditions. The Gamma-Ray Spectrometer (GRS) uses a cryocooled, high-purity Ge (HPGe) sensor to detect cosmic-ray generated gamma rays in the 60 to 9000-keV energy range. The HPGe sensor is surrounded by a borated plastic anticoincidence shield that provides three functions: active background rejection from charged particle interactions in the HPGe sensor; fast neutron measurements; and direct measurements of the incident galactic cosmic ray flux. The Neutron Spectrometer (NS) uses three 3 He gas proportional sensors, each with different material wraps to measure thermal (<0.4 eV), low-energy epithermal (0.4 eV to 1 keV), and high-energy epithermal (up to 100 keV) neutrons. This paper provides an overview of the Psyche GRNS, including: its science and measurement objectives; the design of the instrument hardware, software, and operation; pre-launch performance measurements and its initial performance in space; and an overview of its data products and expected operation for different Psyche mission phases.

Engineering - Instrumentation related to nuclear s↗

DOE OSTI2025

Initial Conditions of Planet Formation: Time Constraints from Small Bodies and the Lifetime of Reservoirs in the Solar Protoplanetary Disk

This review explores the timescales of the initial phase of planet formation, from nebular dust (CAIs and chondrules) to planetesimal accretion and differentiation, using evidence from meteorite research. Aluminium-Mg systematics of CAIs indicate either an extended period of CAI formation (∼0.3 Ma) or an initial 26 Al heterogeneity, with evidence supporting a homogeneous 26 Al abundance in the protoplanetary disk. Thermal and aqueous alteration on the parent body can disturb the U-Pb and Al-Mg chronometers in chondrules. Focusing on relatively robust isochron data from plagioclase of pristine (types ≤3.05) chondrites indicates a shift in chondrule formation locations, moving from the inner to the outer disk over time. Ages of basaltic achondrites show that silicate differentiation on small bodies was well underway within the first few million years (Ma) of our solar system. Their age record, however, reveals inconsistencies between different chronometers, partly caused by (i) secondary disturbances due to thermal metamorphism, aqueous alteration, or impacts, (ii) the presence of xenolithic minerals, and (iii) potentially variable initial 26 Al abundances due to disturbances at the mineral scale. Nucleosynthetic isotope data indicate that parent bodies of iron and stony meteorites formed in two distinct regions within the protoplanetary disk: the inner, non-carbonaceous (NC) and the outer, carbonaceous (CC) region. Based on Hf-W chronometry it has been demonstrated that NC and CC parent bodies of magmatic iron meteorites segregated their cores within ∼1–3 Ma after CAI formation, implying that parent body accretion occurred within <1 Ma in both reservoirs. Combining accretion ages with nucleosynthetic data further reveals that, at first order, NC and CC reservoirs in the solar protoplanetary disk were established within 1 Ma and existed over several Ma with limited exchange between them. In the CR chondrite accretion region of the disk, planetary bodies formed over at least 3 Ma, while in most other regions, formation spanned at least 1 Ma, with minimal changes in nucleosynthetic isotope compositions. Aerodynamical size sorting of dust likely introduced or amplified some of these variations.

26Al distribution↗

DOE OSTI2020

Residually Stressed Bimaterial Beam Specimen for Measuring Environmentally Assisted Crack Growth

Background: Subcritical crack growth can occur in a brittle material when the stress intensity factor is smaller than the fracture toughness if an oxidizing agent (such as water) is present at the crack tip. Objective: Here we present a novel bi-material beam specimen which can measure environmentally assisted crack growth rates. The specimen is “self-loaded” by residual stress and requires no external loading. Methods: Two materials with different coefficient of thermal expansion are diffusion bonded at high temperature. After cooling to room temperature a subcritical crack is driven by thermal residual stresses. A finite element model is used to design the specimen geometry in terms of material properties in order to achieve the desired crack tip driving force. Results: The specimen is designed so that the crack driving force decreases as the crack extends, thus enabling the measurement of the crack velocity versus driving force relationship with a single test. The method is demonstrated by measuring slow crack growth data in soda lime silicate glass and validated by comparison to previously published data. Conclusions: The self-loaded nature of the specimen makes it ideal for measuring the very low crack velocities needed to predict brittle failure at long lifetimes.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Electric Conductivity of TiO{sub 2}-Ti{sub 2}O{sub 3}-FeO-CaO-SiO{sub 2}-MgO-Al{sub 2}O{sub 3} for High-Titania Slag Smelting Process

The electric conductivity of high-titania slag of TiO{sub 2}-Ti{sub 2}O{sub 3}-FeO-CaO-SiO{sub 2}-Al{sub 2}O{sub 3}-MgO slag system was measured by means of four-electrode alternating current (AC) impedance method. The results show that high-titania slag exhibits a good electric conductivity, around 45 to 141 S cm{sup −1} with slight dependence on the temperature, which is of several orders of magnitude higher than that of the silicate slags. Further, electric conductivity of high-titania slag decreased with the increasing FeO content, whereas, the increasing Ti{sup 3+}/Ti{sup 4+} and TiO{sub 2} contents caused a significant increase in the electric conductivity. Based on the experimental results and the calculated results, the conductive mechanism of high-titania slag was discussed in detail. It can be concluded that the high-titania slag exhibits a characteristic of electronic–ionic mixed conductivity, but the effect of electronic conduction dominates above the liquidus temperature; however, with the decreasing temperature, the electronic conductivity was gradually weakened. The mechanism was postulated to be a random walk of electrons between tetravalent titanium and trivalent titanium dispersed in the melt.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Formation and interior evolution of Mars

The formation and earliest evolution of Mars involved core formation followed by magma ocean solidification and primordial crust formation. Here, in this study, we review the formation and early interior evolution of Mars as understood through meteorite studies. Martian meteorites exhibit ages that span the entire history of the Solar System, but most derive from compositionally distinct sources that formed early in the history of Mars. Geochemical and isotopic studies of Martian meteorites have provided critical information on Mars’ building blocks, bulk composition, and its differentiation into a core, mantle and crust. Radiogenic isotope systems provide vital insights into the petrogenesis of Martian meteorite source regions and into the nature and timescales of primordial differentiation on Mars. Application of short-lived isotope chronometers to Martian meteorites indicates that the Martian core formed early within <10 million years (Ma), while magma ocean differentiation and crust formation occurred soon thereafter, within the first tens of Ma of Solar System history. Bulk silicate Mars is variably depleted in moderately volatile elements relative to chondrites, but to a lesser extent than the Earth. The nature and evolution of more volatile elements and volatile species on Mars (e.g., H 2 O, C, S, halogens) remains an active area of investigation, but overall suggest that Mars is more enriched in volatile elements than the Moon but less than the Earth. While geochemical exploration of Mars coupled with new discoveries of Martian meteorites has provided a wealth of information, the compositional and lithologic diversity on Mars significantly exceeds that seen in the suites of Martian meteorites currently studied. This implies that our current perspective on the planet's evolution is very likely biased, highlighting the need for future sample return missions to Mars.

Kruijer, Thomas S.↗

DOE OSTI2023

Single-step conversion of ethanol into n-butene-rich olefins over metal catalysts supported on ZrO 2 -SiO 2 mixed oxides

With airlines committed to drastically reduce their carbon footprint by 2050, producing jet fuel from renewable ethanol is of particular interest. Here we reported on an Ag/ZrO 2 /SBA-16 catalyst that is very effective for directly converting ethanol into to n-butene-rich olefins jet fuel precursors (i.e., 88% at full conversion). Here, we report on a Cu/ZrO 2 /SBA-16 catalyst that presents remarkable olefins selectivity (i.e., 89% at 96% conversion) and enhanced stability as compared to Ag/ZrO2/SBA-16 catalyst. Under severe operating conditions a conversion loss < 10% was observed with the Cu/ZrO 2 /SBA-16 catalyst as compared to a 50% loss of conversion with the Ag/ZrO 2 /SBA-16 catalyst. Combined experimental and computational tools revealed that replacing Ag with Cu shifts the reaction pathway of crotonaldehyde hydrogenation from 1,3-butadiene (i.e., coke precursor) production to butyraldehyde formation. Experiments conducted with 4%Cu/4%ZrO 2 supported on SBA-16, dealuminated zeolite Beta, and aluminum silicate revealed the performance and stability advantage of the SBA-16-supported catalyst.

09 BIOMASS FUELS↗

DOE OSTI2021

Colloidal metal transport in soils developing on historic coal mine spoil

Chemical weathering of pyrite via oxidative dissolution is well-known for generating Fe(III)-bearing colloids at acid mine drainage (AMD) sites; however, the potential for physical weathering of pyrite-bearing materials and subsequent release and transport of colloidal pyrite and associated trace metals has not been studied. Here, we monitored the colloidal metal transport in soil developing on abandoned coal mine spoil with a history of AMD generation to systematically study the contribution of colloids to base and trace metal transport and determine the elemental and mineralogical composition of colloids. Additionally, we collected soil pore water using lysimeters with a pore size of approximately 1.3 μm and centrifugation was used to separate the colloids from aqueous fractions. Metal concentrations of Na, Ca, Mg, K, Si, Al, Mn, Fe, Cu, and Zn were analyzed. Our results show only 14% of the total Al and Cu were present in colloidal fractions whereas 23%, 43%, and 54% of Fe, Mn, and Zn were transported in the colloidal phase, respectively. In contrast, all base metals were primarily present in the aqueous concentration with a small fraction (<10%) present in the colloidal phase. The colloidal fractions of the base metals were inferred to be associated with the concentration of clay colloids. The release of colloids exhibited possible sensitivity toward weather conditions such as alternating high temperatures and rainfall during summer (May–July) compared to fall (August–November). The morphology, elemental, and mineral composition of colloids were determined by a scanning electron microscopy equipped with energy dispersive spectroscopy (SEM-EDS) and X-ray diffraction (XRD). Colloids were dominated by phyllosilicates (biotite, muscovite, and kaolinite) with minor quartz and feldspars. Other minerals phases identified in colloidal fractions were hematite, goethite, arsenopyrite, and chalcopyrite. Colloids consisting of Fe, S, and O with structures resembling framboidal pyrite were identified, which is consistent with the non-silicates minerals identified by XRD. Our study suggests that the physical weathering of pyrite in the mine spoil can generate colloidal pyrite, which is mobilized and transported by soil pore water. Our results also indicate that these pyritic colloids are associated with toxic trace metals including Cu, Mn, and Zn. Colloid mobilization is also impacted by changes in temperature and precipitation, where clay mobilization afer rain events is favored. Further, sudden spikes in aqueous and/or colloidal concentrations may be the result of local heterogeneity within soils developing on mine spoil, indicating that further field-based work is necessary to better characterize pore-scale processes that control aqueous and colloid transport at similar sites to have a better understanding of potential contaminant transport from mine spoil systems.

58 GEOSCIENCES↗

DOE OSTI2023

Paragenetic controls on CO 2 -fluid-rock interaction and weakening in a macroporous-dominated sandstone

The injection and storage of anthropogenic CO 2 in the subsurface is being deployed as a climate change mitigation tool; however, diagenetic-paragenetic heterogeneity in sandstone reservoirs often contributes to interval specific chemomechanical changes that affect injection and can increase leakage risk.In this paper we address reservoir heterogeneities’ impact on chemomechanical changes in a macroporous-dominated lithofacies of Morrow B sandstone, a formation containing several diagenetically-distinct hydraulic facies while undergoing enhanced oil recovery (EOR) and carbon dioxide (CO 2 ) sequestration. We performed three flow-through experiments using a CO 2 -charged or uncharged formation water combined with four indirect tensile strength tests per post-test sample. We then used the microstructure and paragenetic sequence to understand chemomechanical weakening with key observations as follows: dissolution of carbonates and feldspars changed porosity; increased permeability led to reclassifying each sample in a different hydraulic flow unit; decreased ultrasonic velocity; and did not lead to a loss of tensile strength. Tensile strength maintenance occurred due to the low abundance and minor dissolution of siderite, the stability of quartz, and the relative position of diagenetic ankerite within feldspar. This macroporous-dominated lithofacies is the primary reservoir for the Morrow B Sandstone, and is analogous to other porous sandstone reservoirs. It represents an end-member of a chemomechanically low-risk siliceous CO 2 sequestration and CO 2 -EOR reservoir.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Selective recovery of native copper from basalt tailings using alkaline glycinate solution

Mafic and ultramafic rocks present an intriguing pathway for CO 2 capture through strategic enhancements to the natural silicate weathering cycle. Simultaneously, these rock types are often hosts to appreciable amounts of metals critical to U.S. energy independence, particularly in the context of alkaline mine tailings from historical metal mining. The research and scientific prerogative, then, is to identify promising mafic and ultramafic feedstocks and conduct exploratory studies to effectively recover these critical minerals while preserving the potential for mineral carbonation. The Keweenaw Peninsula of Michigan hosts the largest native Cu reservoir within basalt in the world and experienced a rich history of Cu production spanning from pre-historic times to the mid-1900s. Today, much of the Cu mining legacy remains as mine waste tailings. In this study, we examined the Cu extractability from Keweenaw Basalt tailings using a sodium glycinate solution, in comparison with acid and sodium hydroxide leaching. Experimental results showed an 85 % Cu extraction rate using sodium glycinate as the extraction solution with negligible release of other cations from the basalt. The kinetic and extraction mechanisms of Cu selective recovery using glycinate solution were discussed using time-resolved experimental data and kinetic geochemical modeling. Theoretical estimation of carbon mineralization potential of all the existing basalt waste tailings (∼500 million tons) can reach 85.5 MMT CO 2 . A total of 0.786 MMT Cu can be recovered with sodium glycinate, with a value of 7.7 billion USD. In conclusion, this novel application of alkaline glycinate for selective Cu recovery from basalt mine tailings demonstrates the viability of selective metal recovery using a non-hazardous chemical while preserving CO 2 capture potential and presents a potential pathway toward reducing energy-related emissions and providing an unconventional domestic source of critical minerals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Disentangling interlayer confinement and pore surface adsorption in functionalized smectites for tunable ethylene gas capture

Smectite-based adsorbents are increasingly being studied as sustainable packaging materials for scavenging ethylene, a plant hormone that accelerates fruit ripening. However, the mechanisms governing their uptake and retention remain poorly understood. Here, to tackle this question we systematically investigate ethylene gas-solid interactions in pristine, acid-activated, and choline-functionalized montmorillonites using a complementary combination of structural, gravimetric, and spectroscopic techniques, including inelastic neutron scattering. We experimentally distinguish ethylene populations associated with interlayer confinement, mesopore, and external surface adsorption. We show that chemical functionalization distinctly controls adsorption pathways: acid activation enhances total uptake by generating mesoporous adsorption sites and promoting partial interlayer intercalation, yielding capacities comparable to those of leading smectite-based adsorbents, while choline functionalization promotes preferential confinement and stabilization of guest molecules within the interlayer galleries. Advanced spectroscopic analysis provides molecular-level insight into confinement environments and interaction strengths. We also establish clear structure-property relationships by correlating uptake values derived from independent techniques, linking chemical modification, accessible adsorption domains, and retention behavior. These findings provide general design principles for tuning gas-solid interactions in functionalized layered silicates and highlight their potential as adaptable platforms for sustainable ethylene gas capture and selective adsorption technologies.

Ethylene adsorption mechanism↗

DOE OSTI2025

Using mid-infrared spectroscopy to estimate soil microbial properties at the continental scale

Understanding microbial community properties is critical to improving the predictions of biogeochemical processes for enhancing soil carbon sequestration. Here, in this observational study, mid-infrared (MIR) spectroscopy and partial least squares regression was used to predict soil microbial and chemical properties from diverse ecosystems across the continental USA. Random calibration and validation demonstrated the prediction potential for soil properties using MIR spectra, with the strongest predictions for microbial respiration, followed by microbial biomass carbon and nitrogen, ß-glucosidase activity, as well as soil chemical properties including organic carbon and total nitrogen. Microbial properties were mainly positively correlated to spectral regions associated with aliphatic C-H groups and C=O stretches of polysaccharides and negatively correlated to quartz and silicate-associated regions. We conclude that MIR spectroscopy can characterize soil microbial functions and be useful for the improvement of continental-scale soil carbon modeling and prediction programs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Encapsulation of highly viscous CO 2 capture solvents for enhanced capture kinetics: Modeling investigation of mass transfer mechanisms

The encapsulation of highly viscous liquid-like Nanoparticle Organic Hybrid Materials (NOHMs) inside a gas permeable polymer to form SIPs (Solvent Impregnated Polymers) significantly enhanced the CO 2 capture kinetics of NOHMs, leading to a remarkable 50-fold increase in CO 2 flux compared to the neat NOHMs. To understand the mechanism for enhanced CO 2 mass transfer within these hybrid materials, kinetic modeling of CO 2 uptake into SIPs containing polyethylenimine functionalized NOHMs, denoted NPEI-SIP, was conducted. CO 2 mass transfer into NPEI-SIP films was found to conform, both qualitatively and quantitatively, with a diffusion-controlled moving front model. The diffusion-controlled model was also used to simulate CO 2 uptake within a fixed bed containing polydisperse NPEI-SIP particles, and this model accurately predicted experimentally measured breakthrough curves at 25 °C and 50 °C. The 50-fold increase in gas flux was shown to be a consequence of the very large CO 2 permeability within the polymer–solvent composite. Furthermore, the increase in gas flux is also dependent on the diffusion–reaction regime in which the chemical solvent operates, and the largest improvement will occur when immobilizing solvents, such as NOHMs, which operate in the instantaneous-reaction regime. The CO 2 capacity (~3 mol CO 2 /kg) and saturation time (~5 min) of 430 μm SIP particles were comparable to popular CO 2 chemisorption materials such as amine grafted silicates, in spite of the slow kinetics of NOHM-I-PEI in liquid form (CO 2 saturation time ~24 h for a 1 mm thin film).

36 MATERIALS SCIENCE↗